PMID- 32769049
OWN - NLM
STAT- MEDLINE
DCOM- 20210520
LR  - 20240329
IS  - 1476-928X (Electronic)
IS  - 1476-9271 (Print)
IS  - 1476-9271 (Linking)
VI  - 88
DP  - 2020 Oct
TI  - Insight into the structures of Interleukin-18 systems.
PG  - 107353
LID - S1476-9271(20)30248-6 [pii]
LID - 10.1016/j.compbiolchem.2020.107353 [doi]
AB  - Structure-based molecular designs play a critical role in the context of next 
      generation drug development. Besides their fundamental scientific aspects, the 
      findings established in this approach have significant implications in the 
      expansions of target-based therapies and vaccines. Interleukin-18 (IL-18), also 
      known as interferon gamma (IFN-gamma) inducing factor, is a pro-inflammatory 
      cytokine. The IL-18 binds first to the IL-18alpha receptor and forms a lower affinity 
      complex. Upon binding with IL-18beta a hetero-trimeric complex with higher affinity 
      is formed that initiates the signal transduction process. The present study, 
      including structural and molecular dynamics simulations, takes a close look at 
      the structural stabilities of IL-18 and IL-18 receptor-bound ligand structures as 
      functions of time. The results help to identify the conformational changes of the 
      ligand due to receptor binding, as well as the structural orders of the apo and 
      holo IL-18 protein complexes.
CI  - Copyright (c) 2020 Elsevier Ltd. All rights reserved.
FAU - Roy, Urmi
AU  - Roy U
AD  - Department of Chemistry & Biomolecular Science, Clarkson University, 8 Clarkson 
      Avenue, Potsdam, NY 13699-5820, United States. Electronic address: 
      urmi@clarkson.edu.
LA  - eng
PT  - Journal Article
DEP - 20200731
PL  - England
TA  - Comput Biol Chem
JT  - Computational biology and chemistry
JID - 101157394
RN  - 0 (Interleukin-18)
SB  - IM
MH  - Humans
MH  - Interleukin-18/*chemistry
MH  - *Molecular Dynamics Simulation
MH  - Protein Conformation
MH  - Software
PMC - PMC7392904
OTO - NOTNLM
OT  - Bioinformatics
OT  - Interleukin-18
OT  - Interleukin-18 receptor
OT  - Protein-protein interaction
OT  - Structural biology
COIS- The author declares no conflict of interest.
EDAT- 2020/08/10 06:00
MHDA- 2021/05/21 06:00
PMCR- 2020/07/31
CRDT- 2020/08/10 06:00
PHST- 2020/03/12 00:00 [received]
PHST- 2020/07/01 00:00 [revised]
PHST- 2020/07/28 00:00 [accepted]
PHST- 2020/08/10 06:00 [pubmed]
PHST- 2021/05/21 06:00 [medline]
PHST- 2020/08/10 06:00 [entrez]
PHST- 2020/07/31 00:00 [pmc-release]
AID - S1476-9271(20)30248-6 [pii]
AID - 107353 [pii]
AID - 10.1016/j.compbiolchem.2020.107353 [doi]
PST - ppublish
SO  - Comput Biol Chem. 2020 Oct;88:107353. doi: 10.1016/j.compbiolchem.2020.107353. 
      Epub 2020 Jul 31.